Mrv1652306031608352D          

 27 28  0  0  0  0            999 V2000
    8.9938   -3.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817   -5.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0709   -4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6582   -4.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5022   -5.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   -3.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034   -2.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -0.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8914   -4.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3528   -3.9147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829   -2.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474   -3.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5127   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5926   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1801    0.7634    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4168   -0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2269   -3.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8980   -1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0775   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8377   -4.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -0.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3763   -4.8408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7676   -1.3312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  6  2  0  0  0  0
 11  3  1  0  0  0  0
 12  6  1  0  0  0  0
 12  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15 14  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18 13  2  0  0  0  0
 19 17  1  0  0  0  0
 20  9  3  0  0  0  0
 21 11  2  0  0  0  0
 21 15  1  4  0  0  0
 22 14  1  0  0  0  0
 23 18  1  4  0  0  0
 23 22  2  0  0  0  0
 24  4  1  0  0  0  0
 24  5  1  0  0  0  0
 24 12  1  0  0  0  0
 25 10  2  0  0  0  0
 26 11  1  0  0  0  0
 27 16  1  0  0  0  0
 27 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044802

> <DATABASE_NAME>
chemdb

> <SMILES>
CCN(CC)C1=CC(N=C(C)O)=C(C=C1)N=NC1=C(C#N)C(Cl)=C(S1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H18ClN5O2S/c1-4-24(5-2)12-6-7-14(15(8-12)21-11(3)26)22-23-18-13(9-20)17(19)16(10-25)27-18/h6-8,10H,4-5H2,1-3H3,(H,21,26)

> <INCHI_KEY>
LEIMRDFPISBEPH-UHFFFAOYSA-N

> <FORMULA>
C18H18ClN5O2S

> <MOLECULAR_WEIGHT>
403.89

> <EXACT_MASS>
403.0869737

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
41.863759929978514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[2-(4-chloro-3-cyano-5-formylthiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidic acid

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
5.197282094337401

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.5761029871338845

> <JCHEM_PKA_STRONGEST_BASIC>
3.300375085774771

> <JCHEM_POLAR_SURFACE_AREA>
101.41000000000001

> <JCHEM_REFRACTIVITY>
113.0811

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-[2-(4-chloro-3-cyano-5-formylthiophen-2-yl)diazen-1-yl]-5-(diethylamino)phenyl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
2'-(4-chloro-3-cyano-5-formyl-2-thienyl)azo-5'-diethylaminoacetanilide

> <CAS>
104366-25-8

$$$$